4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile

C29H30ClN5O2S — CID 174332246

About 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile

4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile (PubChem CID 174332246) has the molecular formula C29H30ClN5O2S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile
• PubChem CID: 174332246
• Molecular Formula: C29H30ClN5O2S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile
• SMILES: Cc1ccc2nc(CN3CCC(c4cccc(OCc5sc(C#N)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H30ClN5O2S/c1-19-5-6-25-26(13-19)35(16-21-9-12-36-21)28(32-25)17-34-10-7-20(8-11-34)24-3-2-4-29(33-24)37-18-27-23(30)14-22(15-31)38-27/h2-6,13-14,20-21H,7-12,16-18H2,1H3/t21-/m0/s1
• InChIKey: KCBYEIVTXSJUJN-NRFANRHFSA-N
• XLogP: 6.07
• TPSA: 76.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile?

The IUPAC name of 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile (CID 174332246) is 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile.

What is the SMILES notation for 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile?

The canonical SMILES for 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile is Cc1ccc2nc(CN3CCC(c4cccc(OCc5sc(C#N)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile?

The InChIKey is KCBYEIVTXSJUJN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30ClN5O2S/c1-19-5-6-25-26(13-19)35(16-21-9-12-36-21)28(32-25)17-34-10-7-20(8-11-34)24-3-2-4-29(33-24)37-18-27-23(30)14-22(15-31)38-27/h2-6,13-14,20-21H,7-12,16-18H2,1H3/t21-/m0/s1.

What are the key properties of 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile?

4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile has a molecular weight of 548.11 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 174332246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).